tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

C35H36F2N10O2 — CID 167638691

IUPACtert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
SMILESCC(C)(C)OC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C20H22FN5O2.C15H14FN5/c1-20(2,3)28-19(27)26-18-13(16(22)25-26)10-14(21)17(24-18)23-15-9-5-7-11-6-4-8-12(11)15;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h5,7,9-10H,4,6,8H2,1-3H3,(H2,22,25)(H,23,24);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyOVWGBNPPBSKSSU-UHFFFAOYSA-N
MW666.74 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167638691) has the molecular formula C35H36F2N10O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

Compound Nametert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
PubChem CID167638691
Molecular FormulaC35H36F2N10O2
Molecular Weight666.74 g/mol
Exact Mass666.30
IUPAC Nametert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
SMILESCC(C)(C)OC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C20H22FN5O2.C15H14FN5/c1-20(2,3)28-19(27)26-18-13(16(22)25-26)10-14(21)17(24-18)23-15-9-5-7-11-6-4-8-12(11)15;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h5,7,9-10H,4,6,8H2,1-3H3,(H2,22,25)(H,23,24);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyOVWGBNPPBSKSSU-UHFFFAOYSA-N
XLogP7.08
TPSA174.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The IUPAC name of tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167638691) is tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.
What is the SMILES notation for tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The canonical SMILES for tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is CC(C)(C)OC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The InChIKey is OVWGBNPPBSKSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2.C15H14FN5/c1-20(2,3)28-19(27)26-18-13(16(22)25-26)10-14(21)17(24-18)23-15-9-5-7-11-6-4-8-12(11)15;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h5,7,9-10H,4,6,8H2,1-3H3,(H2,22,25)(H,23,24);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21).
What are the key properties of tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine has a molecular weight of 666.74 g/mol, XLogP of 7.08, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridine-1-carboxylate;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is sourced from PubChem (CID 167638691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).